A5014248741- Advanced Chemical Physics Studies
- Spectroscopy and Quantum Chemical Studies
- Solid-state spectroscopy and crystallography
- Molecular Junctions and Nanostructures
- Physics of Superconductivity and Magnetism
- Machine Learning in Materials Science
- Surface and Thin Film Phenomena
- Polyoxometalates: Synthesis and Applications
- Crystallography and Radiation Phenomena
- Chemical Thermodynamics and Molecular Structure
- Music Technology and Sound Studies
- Quantum Mechanics and Applications
- Catalysis and Oxidation Reactions
- Semantic Web and Ontologies
- Inorganic Fluorides and Related Compounds
- High-pressure geophysics and materials
- Atmospheric Ozone and Climate
- Advanced NMR Techniques and Applications
- Advanced Physical and Chemical Molecular Interactions
- Inorganic Chemistry and Materials
- Quantum many-body systems
- Robotics and Automated Systems
- Organic and Molecular Conductors Research
- Advanced Thermodynamics and Statistical Mechanics
- Quantum, superfluid, helium dynamics
Los Alamos National Laboratory
2024
Computational Physics (United States)
2024
Temple University
2018-2021
Temple College
2020
Tulane University
2020
University of California, Irvine
2020
Significance Self-interaction error has long been identified as one of the limitations practical density functional approximations. This originates in inability approximate functionals to exactly cancel self-Coulomb and self-exchange–correlation for all one-electron densities. can be subtracted from an on orbital-by-orbital basis, improving description stretched bonds. In this work, we show that, by explicitly removing self-interaction error, hydrogen bond binding energies water are also...
Semi-local approximations to the density functional for exchange-correlation energy of a many-electron system necessarily fail lobed one-electron densities, including not only familiar stretched densities but also less closely-related noded ones. The Perdew-Zunger (PZ) self-interaction correction (SIC) semi-local approximation makes that exact all ground- or excited-state and accurate bonds. When minimization PZ total is made over real localized orbitals, orbital can be noded, leading errors...
We study the importance of self-interaction errors in density functional approximations for various water–ion clusters. have employed Fermi–Löwdin orbital correction (FLOSIC) method conjunction with local spin-density approximation, Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation (GGA), and strongly constrained appropriately normed (SCAN) meta-GGA to describe binding energies hydrogen-bonded clusters, i.e., water–hydronium, water–hydroxide, water–halide, non-hydrogen-bonded...
The Perdew–Zunger (PZ) self-interaction correction (SIC) was designed to correct the one-electron limit of any approximate density functional for exchange–correlation (xc) energy, while yielding no exact functional. Unfortunately, it spoils slowly varying (in space) limits uncorrected functionals, where those functionals are right by construction. can be restored locally scaling down energy PZ SIC in many-electron regions, but then a spurious would found unless self-Hartree and self-xc terms...
The Perdew-Zunger self-interaction correction(PZ-SIC) improves the performance of density functional approximations(DFAs) for properties that involve significant error(SIE), as in stretched bond situations, but overcorrects equilibrium where SIE is insignificant. This overcorrection often reduced by LSIC, local scaling PZ-SIC to spin approximation(LSDA). Here we propose a new factor use an LSIC-like approach satisfies additional important constraint: correct coefficient atomic number Z...
Exact density functionals for the exchange and correlation energies are approximated in practical calculations ground-state electronic structure of a many-electron system. An important exact constraint construction approximations is to recover correct non-relativistic large-Z expansions corresponding neutral atoms with atomic number Z electron N = Z, which leading order (-0.221Z5/3 -0.021Z ln respectively) even lowest-rung or local approximation. We find that hydrogenic densities lead Ex(N,...
Under pressure, a quasi-two-dimensional electron gas can collapse toward the true two-dimensional (2D) limit. In this limit, exact exchange-correlation energy per has known finite but general-purpose semilocal approximate density functionals, such as local approximation (LDA) and Perdew-Burke-Ernzerhof generalized gradient (PBE GGA), are to diverge minus infinity. Here we consider model for noninteracting confined thickness $L$ by infinite-barrier walls, with fixed 2D...
Solid-state nuclear magnetic resonance (SSNMR) and quadrupole (NQR) spectra provide detailed information about the electronic atomic structure of solids. Modern